Search: onr:"swepub:oai:gup.ub.gu.se/332890" >
Atomic-level struct...
Atomic-level structure determination of amorphous molecular solids by NMR
-
Cordova, M. (author)
-
Moutzouri, P. (author)
-
Lill, S. O. N. (author)
-
show more...
-
Cousen, A. (author)
-
Kearns, M. (author)
-
Norberg, S. T. (author)
-
Ankarberg, A. S. (author)
-
McCabe, J. (author)
-
- Pinon, Arthur (author)
- Gothenburg University,Göteborgs universitet,Svenskt NMR-centrum vid Göteborgs universitet,Swedish NMR Centre at Göteborg University
-
Schantz, S. (author)
-
Emsley, L. (author)
-
show less...
-
(creator_code:org_t)
- 2023
- 2023
- English.
-
In: Nature Communications. - 2041-1723. ; 14:1
- Related links:
-
https://gup.ub.gu.se...
-
show more...
-
https://doi.org/10.1...
-
show less...
Abstract
Subject headings
Close
- Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder leads to a high degree of overlap between measured signals, and prevents the unambiguous identification of a single modeled periodic structure as representative of the whole material. Here, we determine the atomic-level ensemble structure of the amorphous form of the drug AZD4625 by combining solid-state NMR experiments with molecular dynamics (MD) simulations and machine-learned chemical shifts. By considering the combined shifts of all 1H and 13C atomic sites in the molecule, we determine the structure of the amorphous form by identifying an ensemble of local molecular environments that are in agreement with experiment. We then extract and analyze preferred conformations and intermolecular interactions in the amorphous sample in terms of the stabilization of the amorphous form of the drug.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- dynamic nuclear-polarization
- crystal-structure prediction
- chemical-shift prediction
- tight-binding method
- x-ray-diffraction
- state nmr
- powder crystallography
- electron-diffraction
- drug design
- spectroscopy
- Science & Technology - Other Topics
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database
- By the author/editor
-
Cordova, M.
-
Moutzouri, P.
-
Lill, S. O. N.
-
Cousen, A.
-
Kearns, M.
-
Norberg, S. T.
-
show more...
-
Ankarberg, A. S.
-
McCabe, J.
-
Pinon, Arthur
-
Schantz, S.
-
Emsley, L.
-
show less...
- About the subject
-
- NATURAL SCIENCES
-
NATURAL SCIENCES
-
and Physical Science ...
- Articles in the publication
-
Nature Communica ...
- By the university
-
University of Gothenburg